(1S,5R)-6-(cyclopropylmethyl)-3-(3-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 686223
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)OC)O)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H24N2O4/c1-25-17-7-5-13(8-16(17)22)18(23)20-10-14-4-6-15(11-20)21(19(14)24)9-12-2-3-12/h5,7-8,12,14-15,22H,2-4,6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: WXAFBWKTBGZPPN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(3-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(3-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.267347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3481743
• LogD (pH = 7.4): 1.342437
• Log P: 1.3482487
• 摩尔折射率: 92.8606 cm^3
• 极化性: 35.600513 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4